11859396
 OpenBabel05082101313D

 48 54  0  0  1  0  0  0  0  0999 V2000
   -2.6078   -2.1325   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -3.4004   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.6255   -0.3807 N   0  3  1  0  0  0  0  0  0  0  0  0
    1.1202   -1.2150   -0.3872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    1.1327   -0.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3145    2.0957    0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0585   -0.3314   -0.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8924   -0.8155    0.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8316    0.2687    1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9352    1.4496    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    1.8190   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    2.2670   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    0.9001   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    2.1897   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -2.1989    0.4357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8910    0.7393    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.4549   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -3.0938   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.5941   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.0992   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    1.8414    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -1.5639    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -0.8933    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    1.4105    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.0536    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    2.9792    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.5150   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -1.0315    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    3.6524   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -0.1101    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    2.1882    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    1.1069    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    1.1647   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.6983   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    3.1543   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.4590   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    2.4393   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    2.8230    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -2.7142    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517   -3.2872   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -4.0689    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.2741   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.8960    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.7979    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384   -2.0164   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -1.9370    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.1328    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656   -0.2647    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  1  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  1  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  1  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  1  0  0  0
 16 20  2  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
11859396

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
12 0.5
13 -0.14
14 0.64
15 0.28
16 -0.28
17 0.12
18 0.06
19 0.57
2 -0.57
20 -0.29
21 -0.15
22 0.42
23 -0.15
24 -0.15
25 -0.15
29 0.45
3 -0.96
4 -0.48
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
5 0.14
6 0.5
7 0.3
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 3 5 6 11 12 rings
5 4 5 7 13 17 rings
6 13 17 21 23 24 25 rings
6 3 6 9 10 14 16 rings
6 4 7 8 15 18 19 rings
6 5 6 7 8 9 10 rings
7 1 8 9 15 16 20 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00B4F5C400000001

>  <PUBCHEM_MMFF94_ENERGY>
106.596

>  <PUBCHEM_FEATURE_SELFOVERLAP>
57.979

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17187282912493712630
10863032 1 18270398265945138241
10906281 52 18188510050212537609
10948715 1 18197496229902853577
10967382 1 18411984662933647738
1100329 8 17762619890291917466
11132069 177 18410854373760061360
11370993 70 18340762663315088569
11578080 2 16735505257981500030
12011746 2 18410858754774396388
12156800 1 16968504063728744171
12403259 226 18338515244747632338
12403814 3 18334294279764763273
12422481 6 18265352658941003921
12633257 1 18269843016989106216
12839892 36 18339062831719451154
13004483 165 18190726717029971120
13132413 78 17692814109052647620
13140716 1 18266468774290022474
14223421 5 18339928099761762818
14787075 74 17845365703629818457
14790565 3 18120663693194522396
16945 1 18268727042335024232
17357779 13 18265034989905715341
19591789 44 18411702050344576150
19930381 70 16393245786705062353
20510252 161 18200878477945794848
20691752 17 17970080962727251171
20905425 154 18340491058305313791
21330990 113 18408319999347261468
22182313 1 17898296004982255773
2334 1 18122917683103333530
23402539 116 18341040930346900511
23419403 2 17552880011494198523
23559900 14 18271240500721244946
23566358 2 18268424629556419071
238 59 16672156779635738589
2748010 2 17902243208153390580
335352 9 18267868268225098630
350125 39 18411418445348871224
392239 28 17845650486005394584
4340502 62 18199754652814715281
484989 97 17615680070378943679
59755656 215 18339364050185820830
7471813 234 16978415267758515950
81228 2 18187660062924970648
9709674 26 18340773645710176446

>  <PUBCHEM_SHAPE_MULTIPOLES>
492.79
6.18
3.57
1.19
3.26
1.75
0.08
-0.09
-0.97
-0.61
0.77
-0.31
-0.7
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1129.786

>  <PUBCHEM_SHAPE_VOLUME>
248.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
